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MassBank Record: MSBNK-MSSJ-MSJ00706

alpha-Ketoglutaric acid; GC-EI-Q; MS; positive; MEOX,2 TBDMS-derivative

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00706
RECORD_TITLE: alpha-Ketoglutaric acid; GC-EI-Q; MS; positive; MEOX,2 TBDMS-derivative
DATE: 2021.10.04
AUTHORS: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
LICENSE: CC BY
COPYRIGHT: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
PUBLICATION: Nobuyuki Okahashi et al. Mass Spectrometry 2019 vol. 8, A0073.
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Table 1 and Supplemental material page 9 of the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: alpha-Ketoglutaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H6O5
CH$EXACT_MASS: 146.02152
CH$SMILES: C(CC(=O)O)C(=O)C(=O)O
CH$IUPAC: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
CH$LINK: CAS 328-50-7
CH$LINK: CHEBI 30915
CH$LINK: CHEMSPIDER 50
CH$LINK: INCHIKEY KPGXRSRHYNQIFN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:51

AC$INSTRUMENT: GCMS-QP2010 Ultra (Shimadzu, Kyoto, Japan)
AC$INSTRUMENT_TYPE: GC-EI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS+DG (Agilent Technologies, Santa Clara, CA, USA)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 70 C (Duration 2 min)-280 C (rate:10 C/min; Duration 3 min)
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C18H37NO5Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 403.22102
MS$FOCUSED_ION: DERIVATIVE_TYPE MEOX, 2 TBDMS

PK$SPLASH: splash10-0592-9502000000-42dab2c92dc14b222454
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  156.05 C6H10NO2Si+ 156.04753 15.8
  186.05 C7H12NO3Si+ 186.05809 43.5
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  54.05 17619 18
  55 173105 183
  56.05 16745 17
  57.05 36178 38
  58.05 37089 39
  59.05 100486 106
  60 12179 12
  61 14043 14
  72.15 11629 12
  73.05 940602 999
  74.05 94353 100
  75.05 311997 331
  76.05 21964 23
  77 11342 12
  82.05 13576 14
  84.05 24748 26
  85.05 13711 14
  86.05 11775 12
  89.05 111656 118
  90.05 9476 10
  99.1 35146 37
  112.1 19307 20
  115.1 98721 104
  116.15 14034 14
  129.1 15366 16
  131.1 11763 12
  133.1 51154 54
  144.6 68073 72
  147.1 394123 418
  148.1 59781 63
  149.1 65556 69
  156.05 270788 287
  157.05 39431 41
  158.05 18156 19
  184 9897 10
  186.05 94589 100
  187.05 22513 23
  189.1 21682 23
  228.1 10001 10
  230.05 12486 13
  258.05 54061 57
  259 11460 12
  346.15 480437 510
  347.15 122808 130
  348.15 51587 54
  388.2 11708 12
//

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